Theoretical study of lithium clusters by electronic stress tensor

Abstract

We study the electronic structure of small lithium clusters Lin (n = 2 ∼ 8) using the electronic stress tensor. We find that the three eigenvalues of the electronic stress tensor of the Li clusters are negative and degenerate, just like the stress tensor of liquid. This leads us to propose that we may characterize a metallic bond in terms of the electronic stress tensor. Our proposal is that in addition to the negativity of the three eigenvalues of the electronic stress tensor, their degeneracy characterizes some aspects of the metallic nature of chemical bonding. To quantify the degree of degeneracy, we use the differential eigenvalues of the electronic stress tensor. By comparing the Li clusters and hydrocarbon molecules, we show that the sign of the largest eigenvalue and the differential eigenvalues could be useful indices to evaluate the metallicity or covalency of a chemical bond

Binding energies of small lithium clusters: A comparison of different theoretical calculations

“…In order to determine the atomic configurations of the Li n clusters, we take first the initial atomic configuration from previous theoretical calculations [9,12,13,10,23,24] and then we fully relax these structures within the DFT calculations. Both the SVWN and B3LYP approximations are used for the cluster structure relaxation.…”

Electronic stress tensor analysis of molecules in gas phase of CVD process for gesbte alloy

“…Then, we have proposed that the negativity of the three eigenvalues of the stress tensor and their degeneracy, which is the same pattern as liquid, can characterize some aspects of the metallic nature of chemical bonding. [32,42] In Ref. [42], it has been shown that the three eigenvalues of the Li and Na clusters have almost same values while the hydrocarbon molecules have the largest eigenvalue much larger than the second largest eigenvalue, which has similar value to the smallest eigenvalue.…”

Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density

“…In order for efficient material search, it is important to characterize the chemical bonding of the lithium ionic conductors through the quantum chemical electronic structure calculation, and establish the connection with their material properties like chemical stability, diffusivity, and so on. We have been developing the characterization scheme of electronic structure using the electronic stress tensor density and kinetic energy density based on the rigged quantum electrodynamics (RQED) theory, and have applied it to various quantum systems . As a preliminary stage of our research, we have applied our method to the crystal structures of and .…”